2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(furan-3-ylmethyl)acetamide

• ChemBase ID: 577010
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cocc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCc1cocc1
• InChI: InChI=1S/C25H27N3O3/c29-24(27-16-19-11-14-31-18-19)15-23-25(30)26-12-13-28(23)17-22(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-11,14,18,22-23H,12-13,15-17H2,(H,26,30)(H,27,29)
• InChIKey: YODUCLPLMDMTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(furan-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(furan-3-ylmethyl)acetamide
• Synonyms: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-(3-furylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9500885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.70385313
• LogD (pH = 7.4): 2.3141139
• Log P: 2.6336768
• Molar Refractivity: 119.131 cm^3
• Polarizability: 46.085888 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -4.0
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 8